material

SbIr
ID:

mp-10125
DOI:

10.17188/1186106

Tags: Iridium antimonide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.205 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.081 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
13.03 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Sb2Ir + Ir
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 44481 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 57.2
C (mp-48) <0 0 1> <0 0 1> 0.001 100.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 228.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.003 227.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.003 57.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.017 100.1
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.020 214.9
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.034 214.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.037 78.8
Ge (mp-32) <1 1 1> <0 0 1> 0.042 57.2
GaN (mp-804) <1 0 1> <1 1 1> 0.042 209.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.043 293.4
CdTe (mp-406) <1 0 0> <1 0 1> 0.048 349.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.052 228.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.056 241.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.057 271.6
SiC (mp-11714) <1 1 1> <0 0 1> 0.061 328.7
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.068 315.2
InP (mp-20351) <1 1 1> <0 0 1> 0.068 185.8
InSb (mp-20012) <1 0 0> <1 0 1> 0.068 349.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.068 185.8
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.087 68.2
Mg (mp-153) <1 0 1> <1 1 1> 0.096 209.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.106 228.7
CdS (mp-672) <0 0 1> <0 0 1> 0.121 185.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.128 113.7
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.132 315.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.132 271.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.147 185.8
Te2W (mp-22693) <0 1 0> <0 0 1> 0.149 214.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.157 257.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.159 328.7
BN (mp-984) <0 0 1> <0 0 1> 0.162 171.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.165 185.8
Al (mp-134) <1 0 0> <1 0 0> 0.167 113.7
GaN (mp-804) <1 1 0> <1 1 0> 0.169 118.2
TePb (mp-19717) <1 0 0> <1 0 1> 0.180 349.3
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.182 315.2
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.184 197.0
InAs (mp-20305) <1 1 0> <0 0 1> 0.187 214.4
Te2W (mp-22693) <0 1 1> <1 1 0> 0.192 118.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.196 91.0
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.196 285.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.199 271.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.204 157.6
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.206 214.9
AlN (mp-661) <1 0 0> <0 0 1> 0.207 142.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.209 214.4
C (mp-66) <1 1 1> <1 1 0> 0.212 197.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
221 139 102 0 0 0
139 221 102 0 0 0
102 102 320 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
7.8 -4.4 -1.1 0 0 0
-4.4 7.8 -1.1 0 0 0
-1.1 -1.1 3.8 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 24.4
Shear Modulus GV
63 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr10Sb3Te7 (mp-676935) 0.4738 0.149 3
LiNi9S10 (mp-774863) 0.5828 0.102 3
Cr2AsSe (mp-676270) 0.5256 0.304 3
Ni2SbTe (mp-676310) 0.3461 0.010 3
Co2SbTe (mp-675568) 0.1623 0.043 3
MnSb (mp-786) 0.0507 0.388 2
BiRh (mp-1064554) 0.0082 0.000 2
TeIr (mp-10187) 0.0036 0.285 2
MnSb (mp-1064220) 0.0502 0.388 2
SbPd (mp-1769) 0.0370 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sb Ir
Final Energy/Atom
-6.6883 eV
Corrected Energy
-27.1371 eV
Uncorrected energy = -26.7531 eV Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV Corrected energy = -27.1371 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44481
Submitted by
User remarks:
  • Iridium antimonide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)